- Publication
- Feb 4, 2004
Biological and Conformational Study of Beta-Substituted Prolines in MT-II Template: Steric Effects Leading to Human MC5 Receptor Selectivity
Cai, et al. J. Peptide Res., 2004, 63, 116-131
- Publication
- Jan 15, 2004
Combining NMR and Molecular Modelling in a Drug Delivery Context: Investigation of the Multi-Mode Inclusion of a New NPY-5 Antagonist Bromobenzenesulfonamide into ‘-Cyclodextrin
Uccello-Barretta, et al. Bioorg. Med. Chem., 2004, 12, 447-458
- Publication
- Dec 31, 2003
Evaluation of Docking Performance: Comparative Data on Docking Algorithms
Kontoyianni, et al. J. Med. Chem., 2004, 47, 558-565
- Publication
- Dec 30, 2003
Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from Ab Initio Quantum Chemistry
Kaminski, et al. J. Phys. Chem. A, 2004, 108, 621-627
- Publication
- Dec 17, 2003
Prediction of in vitro metabolic stability of calcitriol analogs by QSAR
Jensen, et al. J. Comput. Aided Mol. Des., 2003, 17, 849-859
- Publication
- Oct 28, 2003
Theoretical Study of Cisplatin Binding to Purine Bases: Why Does Cisplatin Prefer Guanine over Adenine as Substrate?
Baik, et al. J. Am. Chem. Soc., 2003, 125, 14082-14092
- Publication
- Sep 9, 2003
Structure and Dynamics of the Lantibiotic Mutacin 1140
Smith, et al. Biochemistry, 2003, 42, 10372-10384
- Publication
- Sep 9, 2003
Three-Dimensional Structure and Dynamics of Wine Tannin-Saliva Protein Complexes. A Multitechnique Approach
Simon, et al. Biochemistry, 2003, 42, 10385-10395
- Publication
- Aug 27, 2003
Development and Characterization of Nonpeptidic Small Molecule Inhibitors of the XIAP/Caspase-3 Interaction
Wu, et al. Chemistry & Biology, 2003, 10, 759-767
- Publication
- Aug 17, 2003
3D-QSAR and Docking Studies on 4-Anilinoquinazoline and 4-Anilinoquinoline Epidermal Growth Factor Receptor (EGFR) Tyrosine Kinase Inhibitors
Assefa, et al. J. Comput.-Aided Mol. Des., 2004, 17, 475-493
- Publication
- Aug 13, 2003
Synthesis and SAR of Thrombin Inhibitors Incorporating a Novel 4-Amino-Morpholinone Scaffold: Analysis of X-ray Crystal Structure of Enzyme Inhibitor Complex
Nilsson, et al. J. Med. Chem., 2003, 46, 3985-4001
- Publication
- Aug 12, 2003
Synthesis and Discovery of Macrocyclic Polyoxygenated Bis-7-azaindolylmaleimides as a Novel Series of Potent and Highly Selective Glycogen Synthase Kinase-3 Inhibitors
Kuo, et al. J. Med. Chem., 2003, 46, 4021-4031
Events
Webinar
Materials Science
- Oct 27, 2026
AI/ML and physics-driven materials innovation in electronic packaging
In this webinar, we will cover state-of-the-art computational workflows for predicting key properties of polymer packaging materials, an essential aspect of the “predict-first” approach.
Webinar
Life Science
- Nov 4, 2026
Steering high-throughput de novo design toward synthesis-ready leads with an agentic co-scientist
In this webinar, we explore how Schrödinger’s platform brings AutoDesigner, FEP+, and RetroSynth together inside Bunsen, our agentic co-scientist.
Webinar
Life Science
- Nov 5, 2026
Schrödinger デジタル創薬セミナー~計算化学がもたらす創薬プロセスの変貌~第25回
Schrödingerの計算化学プラットフォームによるタンパク質設計技術の紹介と、課題対応・開発加速への活用法を詳しく解説します。
Webinars
Webinar
Life Science
- Nov 4, 2026
Steering high-throughput de novo design toward synthesis-ready leads with an agentic co-scientist
In this webinar, we explore how Schrödinger’s platform brings AutoDesigner, FEP+, and RetroSynth together inside Bunsen, our agentic co-scientist.
Webinar
Life Science
- Nov 5, 2026
Schrödinger デジタル創薬セミナー~計算化学がもたらす創薬プロセスの変貌~第25回
Schrödingerの計算化学プラットフォームによるタンパク質設計技術の紹介と、課題対応・開発加速への活用法を詳しく解説します。
Webinar
Life Science
- Oct 22, 2026
Advanced chemical space exploration for the discovery of mutant-selective EGFR inhibitors
In this webinar, Schrödinger’s medicinal and computational chemists will show how they tackled the EGFR triple-mutant problem by coupling industry-leading free energy perturbation technology (FEP+) with de novo design workflows to effectively explore novel chemical space and identify reversible inhibitor scaffolds.
Tutorials
- Tutorial
Structure-Based Virtual Screening using Glide
Prepare receptor grids for docking, dock molecules and examine the docked poses.
- Tutorial
Ligand Binding Pose Generation for FEP+
Generate starting poses for FEP simulations for a series of BACE1 inhibitors using core constrained docking.
- Tutorial
Homology Modeling of Protein-Ligand Binding Sites with IFD-MD
Create a homology model of TYK2 from JAK3 and including a bound ligand. Compare this model with the crystal structure for TYK2 bound to 4GIH.
Training Videos
Video
Life Science
Getting Going with Maestro BioLuminate
A free video series introducing the basics of using Maestro Bioluminate.
Video
Life Science
- Tutorial
- Video
The LiveDesign Assistant
Learn how to build and adjust coloring rules, create Freeform and Formula columns, and plot data using the LiveDesign Assistant.
Publications
- Publication
- May 8, 2026
Discovery of 2H-Pyrrolo[3,4-c]pyridin-3-one Derivatives as Type-III c-MET Inhibitors Enabled by Free-Energy Perturbation CalculationsCl
Therrien, et al. ACS Medicinal Chemistry Letters, 2026
- Publication
- Apr 8, 2026
Structure-Based Discovery of Imidazo[4,5-c]pyridine SARM1 Modulators Showing Paradoxical Activation
Albanese, et al. Journal of Medicinal Chemistry, 2026, 69(8), 9521–9536
- Publication
- Mar 21, 2026
Structure-Based Calculation of Excipient Effects on the Viscosity of Concentrated Antibody Solutions
Shelley, et al. mAbs, 2026, 18(1)
Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
White Papers
White Paper
Life Science
- Jan 29, 2026
FEP+ Pose Builder — maximizing utility and productivity in FEP simulations
FEP+ Pose Builder is a methodological advancement introduced as an integrated feature to drastically enhance accessibility, user-friendliness, and productivity within the FEP+ pipeline.
White Paper
Life Science
- Oct 29, 2024
20 Years of Glide: A Legacy of Docking Innovation and the Next Frontier with Glide WS
Glide has long set the gold standard for commercial molecular docking software due to its robust performance in both binding mode prediction and empirical scoring tasks, ease of use, and tight integration with Schrödinger’s Maestro interface and molecular discovery workflows.
White Paper
Life Science
Quick Reference Sheets
- Quick Reference Sheet
Force Field Builder
A one-page guide to calculate missing torsion parameters for ligands using the Force Field Builder panel.
- Quick Reference Sheet
Ligand Interaction Diagram
A one-page guide to using the Ligand Interaction Diagram for examining ligand-receptor interactions.
- Quick Reference Sheet
GlideMap
A one-page guide to using the GlideMap GUI for ligand placement guided by experimental density.
Latest insights from Extrapolations blog
With FEP+, “The Experiment is the Limit.”
Over the past century, small molecule drugs have represented the dominant modality in drug research, enabling medical breakthroughs that have saved countless lives.
Tackling Drug Solubility: AbbVie and Schrödinger Collaborate to Advance Accurate Prediction Methods
The complexity and size of drug candidates has grown in recent years as scientists pursue novel targets once considered undruggable.
Blog
Can AlphaFold Models be Used for Structure-Based Drug Design? A Perspective Two Years In
We recently sat down with Edward Miller, Senior Director of Protein Structure Modeling at Schrödinger, to discuss his experience using AlphaFold models for SBDD.
Training & Resources
Online certification courses
Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.
Free learning resources
Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.
Other Resources